4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine

C21H23F4N7O — CID 167142621

About 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine

4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167142621) has the molecular formula C21H23F4N7O and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 167142621
• Molecular Formula: C21H23F4N7O
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.19
• IUPAC Name: 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Fc1cc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c2nc1N1CCOCC1
• InChI: InChI=1S/C21H23F4N7O/c22-16-8-13-14(10-27-18(13)31-19(16)32-4-6-33-7-5-32)17-15(21(23,24)25)11-28-20(30-17)29-12-2-1-3-26-9-12/h8,10-12,26H,1-7,9H2,(H,27,31)(H,28,29,30)
• InChIKey: ILMMVVJPAYFYTP-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 90.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine (CID 167142621) is 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine is Fc1cc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c2nc1N1CCOCC1.

What is the InChIKey of 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is ILMMVVJPAYFYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N7O/c22-16-8-13-14(10-27-18(13)31-19(16)32-4-6-33-7-5-32)17-15(21(23,24)25)11-28-20(30-17)29-12-2-1-3-26-9-12/h8,10-12,26H,1-7,9H2,(H,27,31)(H,28,29,30).

What are the key properties of 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine?

4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 465.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 167142621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).